11502659 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 9 9 9 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 16 17 17 18 19 19 20 21 21 22 22 22 23 24 25 26 27 27 28 28 30 30 31 29 29 29 8 16 39 16 25 20 25 26 31 9 11 32 10 33 34 12 35 36 13 14 13 37 38 15 17 40 18 41 19 18 42 43 20 21 23 24 44 23 24 26 45 46 47 27 28 29 30 48 31 49 50 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 8 4 9 11 32 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 5.0981 5.4641 4.0981 7.2125 8.1301 7.2241 2.866 8.0727 8.9444 9.8046 8.0611 9.7931 8.9213 7.1453 8.9253 7.2241 7.1252 8.0212 6.3301 6.3301 5.4641 4.5981 5.4641 4.5981 8.1301 3.732 3.732 2.866 4.5981 2 2 8.0799 9.3484 8.5514 10.4139 10.0234 9.9984 10.4048 6.672 6.6157 9.4623 6.5836 8.0165 5.4641 5.4641 4.0611 8.6659 2.866 1.4631 1.4631 2.7577 4.1237 4.4897 -0.9109 0.6029 2.1584 1.6237 -1.4209 -0.9309 -1.4409 -2.4208 -2.4408 -2.9308 -2.9171 -3.9724 0.089 -3.9585 -4.4897 0.6237 1.6237 0.1237 1.6237 2.1237 0.6237 1.6445 2.1237 3.1237 3.6237 3.6237 3.1237 2.1237 -0.8009 -0.4606 -0.4514 -1.5556 -0.8608 -3.0258 -2.3402 -1.2146 -2.5948 -4.2824 -4.2602 -5.1097 -0.4963 2.7437 0.3137 1.9566 4.2437 3.4337 1.8137 8 8 8 8 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 7 7 8 11 11 13 14 15 16 17 19 19 20 21 22 22 26 27 28 30 16 25 20 25 26 31 4 13 14 15 17 18 19 18 20 21 23 24 23 24 27 28 30 31 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 600 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B81800000000000000000000000000000000000003C78C1020000000000F1FC00001D00100000000C28C11E143DF0F6C81000A003366764008280293102A009D8A03864988828E2C0D9D1842408689002C8C8271080C00EC0000040001200008000008000240000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(1S)-tetralin-1-yl]-7-[3-(trifluoromethyl)-2-pyridyl]quinazolin-4-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-7-[3-(trifluoromethyl)-2-pyridinyl]-4-quinazolinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[(1<I>S</I>)-1,2,3,4-tetrahydronaphthalen-1-yl]-7-[3-(trifluoromethyl)pyridin-2-yl]quinazolin-4-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-7-[3-(trifluoromethyl)pyridin-2-yl]quinazolin-4-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-7-[3-(trifluoromethyl)pyridin-2-yl]quinazolin-4-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(1S)-tetralin-1-yl]-[7-[3-(trifluoromethyl)-2-pyridyl]quinazolin-4-yl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H19F3N4/c25-24(26,27)19-8-4-12-28-22(19)16-10-11-18-21(13-16)29-14-30-23(18)31-20-9-3-6-15-5-1-2-7-17(15)20/h1-2,4-5,7-8,10-14,20H,3,6,9H2,(H,29,30,31)/t20-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZWWUOVGITRBCLP-FQEVSTJZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 420.15618111 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H19F3N4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 420.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CC(C2=CC=CC=C2C1)NC3=NC=NC4=C3C=CC(=C4)C5=C(C=CC=N5)C(F)(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C[C@@H](C2=CC=CC=C2C1)NC3=NC=NC4=C3C=CC(=C4)C5=C(C=CC=N5)C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 50.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 420.15618111 31 1 1 0 0 0 0 0 1 -1